[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate

C25H25BrN2O3 — CID 23857980

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCCC3)c(Br)c1
InChIInChI=1S/C25H25BrN2O3/c1-16-12-13-22(19(26)14-16)28-23(29)15-31-25(30)24-17-8-4-2-3-5-10-20(17)27-21-11-7-6-9-18(21)24/h6-7,9,11-14H,2-5,8,10,15H2,1H3,(H,28,29)
InChIKeyTZHZRTBRUVJKDI-UHFFFAOYSA-N
MW481.39 g/mol
LogP5.76
Rot. Bonds4

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate (PubChem CID 23857980) has the molecular formula C25H25BrN2O3 and a molecular weight of 481.39 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
PubChem CID23857980
Molecular FormulaC25H25BrN2O3
Molecular Weight481.39 g/mol
Exact Mass480.10
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
SMILESCc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCCC3)c(Br)c1
InChIInChI=1S/C25H25BrN2O3/c1-16-12-13-22(19(26)14-16)28-23(29)15-31-25(30)24-17-8-4-2-3-5-10-20(17)27-21-11-7-6-9-18(21)24/h6-7,9,11-14H,2-5,8,10,15H2,1H3,(H,28,29)
InChIKeyTZHZRTBRUVJKDI-UHFFFAOYSA-N
XLogP5.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.39
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate with MolForge

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Related Compounds

[2-(2,4-dibromoanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23913819
[2-(2-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829628
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (2S)-2-tert-butyl-1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2409887
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23829659
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23884896
[2-(ethoxycarbonylamino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2627736
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23969696
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 7300487
[2-(2-ethoxyanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335274
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate (CID 23857980) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate is Cc1ccc(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCCCCC3)c(Br)c1.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
The InChIKey is TZHZRTBRUVJKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN2O3/c1-16-12-13-22(19(26)14-16)28-23(29)15-31-25(30)24-17-8-4-2-3-5-10-20(17)27-21-11-7-6-9-18(21)24/h6-7,9,11-14H,2-5,8,10,15H2,1H3,(H,28,29).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate has a molecular weight of 481.39 g/mol, XLogP of 5.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate is sourced from PubChem (CID 23857980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).